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Concepts in Electron Correlation

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 134/5 ( reviews)

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Book Synopsis Concepts in Electron Correlation by : Alex C. Hewson

Download or read book Concepts in Electron Correlation written by Alex C. Hewson. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: The NATO sponsored Advanced Research Workshop on "Concepts in Electron Correlation" took place on the Croatian island of Hvar during the period from the 29th of September to the 3rd of October, 2002. The topic of electron correlation is a fundamental one in the field of condensed matter, and one that is being very actively studied both experimentally and theoretically at the present time. The manifestations of electron cor relation are diverse, and play an important role in systems ranging from high temperature superconductors, heavy fermions, manganite compounds with colossal magnetoresistance, transition metal compounds with metal insulator transitions, to mesoscopic systems and quantum dots. The aim of the workshop was to provide an opportunity for a dialogue between exper imentalists and theoreticians to assess the current state of understanding, and to set an agenda for future work. There was also a follow-up workshop on the same topic where the presentations included more background and introductory material for younger researchers in the field. The papers presented in these proceedings clearly demonstrate the di versity of current research on electron correlation. They show that real progress is being made in characterising systems experimentally and in developing theoretical approaches for a quantitative comparison with ex periment. The more one learns, however, the more there is to understand, and many of the contributions help to map out the territory which has yet to be explored. We hope that the articles in this volume will be a stimulus for such future work.

Electron Correlation in Molecules

2014-07-01 Science
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Release : 2014-07-01
Genre : Science
Kind : eBook
Book Rating : 224/5 ( reviews)

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Book Synopsis Electron Correlation in Molecules by : S. Wilson

Download or read book Electron Correlation in Molecules written by S. Wilson. This book was released on 2014-07-01. Available in PDF, EPUB and Kindle. Book excerpt: Electron correlation effects are of vital significance to the calculation of potential energy curves and surfaces, the study of molecular excitation processes, and in the theory of electron-molecule scattering. This text describes methods for addressing one of theoretical chemistry's central problems, the study of electron correlation effects in molecules. Although the energy associated with electron correlation is a small fraction of the total energy of an atom or molecule, it is of the same order of magnitude as most energies of chemical interest. If the solution of quantum mechanical equations from first principles is to provide an accurate quantitative prediction, reliable techniques for the theoretical determination of the effect of electron correlation on molecular properties are therefore important. To that end, this text explores molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, group theoretical aspects, the algebraic approximation, and truncation of expansions for expectation values.

New Concepts in Electron Correlation with Application to Extended Systems

1998
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Release : 1998
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Book Synopsis New Concepts in Electron Correlation with Application to Extended Systems by :

Download or read book New Concepts in Electron Correlation with Application to Extended Systems written by . This book was released on 1998. Available in PDF, EPUB and Kindle. Book excerpt: The objective of our work for ONR has been to develop and apply new, correlated electronic structure methods for infinite periodic systems. The methods of interest include many body perturbation theory (MBPT) and its infinite order coupled cluster generalizations and complementary density functional methods. Today we routinely do highly correlated studies of molecules (including making reliable predictions of structure, photoelectron, vibrational, and electronic spectra). The next frontier in electronic structure theory is the treatment (with the same level of confidence) of polymers, surfaces, and crystals, which are semiconductors or insulators and are collectively termed "extended systems." The current paradigm for molecules is SCF, MBPT(2), CCSD, CCSD(T), CCSDT, and full CI. Though convergence is not monotonic, such a sequence, augmented by experience and approximate error bars, typically offers purely ab inito, extrapolated solutions that are predictive. In contrast, no such paradigm exists for extended systems. Furthermore, there is no full CI so only high-level CC methods can offer reference results. The only methods currently available for extended systems are periodic Hartree Fock (i.e., SCF) and density functional theory (DFT), usually in the local density approximation (LDA). The former lacks the critical electron correlation effects responsible for so many of the interesting phenomena in solids, from band gaps to high Tc superconductivity, while the latter might introduce some correlation effects, but an unclear amount. In fact, the greatest weakness of DFT is that, unlike the above CC/MBPT paradigm, there is no way to systematically converge to the correct result.

Electron Correlation in Molecules and Condensed Phases

1996-10-31 Science
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Release : 1996-10-31
Genre : Science
Kind : eBook
Book Rating : 447/5 ( reviews)

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Book Synopsis Electron Correlation in Molecules and Condensed Phases by : Norman H. March

Download or read book Electron Correlation in Molecules and Condensed Phases written by Norman H. March. This book was released on 1996-10-31. Available in PDF, EPUB and Kindle. Book excerpt: This reference describes the latest research on correlation effects in the multicenter problems of atoms, molecules, and solids. The author utilizes first- and second-order matrices, including the important observable electron density rho(r), and the Green function for discussing quantum computer simulations. With its focus on concepts and theories, this volume will benefit experimental physicists, materials scientists, and physical and inorganic chemists as well as graduate students.

Electron Correlations in Molecules and Solids

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
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Book Rating : 098/5 ( reviews)

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Book Synopsis Electron Correlations in Molecules and Solids by : Peter Fulde

Download or read book Electron Correlations in Molecules and Solids written by Peter Fulde. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: Dieser Titel verbindet die Festkörpertheorie mit der Quantenchemie. Neue Konzepte der Vielteilchen-Verarbeitung und Korrelations-Effekte, normale quantenchemische Verfahren mit Projektionstechniken, Greensche Funktionen und Monte-Carlo-Methoden werden erarbeitet. Anwendungsbereiche der Molekültheorie, von Halbleitern, supraleitender high-Tc-Materialien, etc., werden vorgestellt.

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